Information card for entry 7001335

Structure parameters

• Formula: C38 H33 Fe2 N
• Calculated formula: C38 H33 Fe2 N
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C/c1ccc2n(c3c(c2c1)cc(cc3)/C=C/[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)CC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Functionalized ferrocenes and ferroceniums: synthesis, crystal structures and electrochemical properties based on carbazole/phenothiazine-ferrocene conjugated molecules
• Authors of publication: Wang, Xu-Chun; Tian, Yu-Peng; Kan, Yu-He; Zuo, Cong-Yu; Wu, Jie-Ying; Jin, Bao-Kang; Zhou, Hong-Ping; Yang, Jia-Xiang; Zhang, Sheng-Yi; Tao, Xu-Tang; Jiang, Min-Hua
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 21
• Pages of publication: 4096 - 4103
• a: 23.522 ± 0.017 Å
• b: 11.106 ± 0.008 Å
• c: 11.329 ± 0.008 Å
• α: 90°
• β: 101.047 ± 0.014°
• γ: 90°
• Cell volume: 2905 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1784
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No